1,3-Dimethyl-8-(Heptylthio)-1H-Purine-2,6(3H,7H)-Dithione
[CAS# 6466-23-5]

Identification

• Name: 1,3-Dimethyl-8-(Heptylthio)-1H-Purine-2,6(3H,7H)-Dithione
• Synonyms: 8-(Heptylthio)-1,3-Dimethyl-7H-Purine-2,6-Dithione; 2,6-Dithio-8-N-Heptylthiotheophylline; Brn 1145301
• Molecular Formula: C₁₄H₂₂N₄S₃
• Molecular Weight: 342.53
• CAS Registry Number: 6466-23-5
• SMILES: C(SC1=NC2=C([NH]1)C(N(C)C(N2C)=S)=S)CCCCCC
• InChI: 1S/C14H22N4S3/c1-4-5-6-7-8-9-21-13-15-10-11(16-13)17(2)14(20)18(3)12(10)19/h4-9H2,1-3H3,(H,15,16)
• InChIKey: MHJRZTULERREIP-UHFFFAOYSA-N

Properties

• Density: 1.315g/cm³ (Cal.)
• Boiling point: 512.343°C at 760 mmHg (Cal.)
• Flash point: 263.656°C (Cal.)